(1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol

C37H40N2O6 — CID 162921603

About (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol

(1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol (PubChem CID 162921603) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol.

Molecular Properties

• Compound Name: (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol
• PubChem CID: 162921603
• Molecular Formula: C37H40N2O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.29
• IUPAC Name: (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol
• SMILES: COc1cc2c3cc1Oc1cc(ccc1O)C[C@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@@H]3N(C)CC2)CCN1C
• InChI: InChI=1S/C37H40N2O6/c1-38-13-11-25-18-32(42-3)33-20-27(25)28(38)15-22-5-7-23(8-6-22)21-44-37-34(43-4)19-26-12-14-39(2)29(35(26)36(37)41)16-24-9-10-30(40)31(17-24)45-33/h5-10,17-20,28-29,40-41H,11-16,21H2,1-4H3/t28-,29-/m0/s1
• InChIKey: AKLNQRORJGMFLS-VMPREFPWSA-N
• XLogP: 6.34
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol?

The IUPAC name of (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol (CID 162921603) is (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol.

What is the SMILES notation for (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol?

The canonical SMILES for (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol is COc1cc2c3cc1Oc1cc(ccc1O)C[C@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@@H]3N(C)CC2)CCN1C.

What is the InChIKey of (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol?

The InChIKey is AKLNQRORJGMFLS-VMPREFPWSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-38-13-11-25-18-32(42-3)33-20-27(25)28(38)15-22-5-7-23(8-6-22)21-44-37-34(43-4)19-26-12-14-39(2)29(35(26)36(37)41)16-24-9-10-30(40)31(17-24)45-33/h5-10,17-20,28-29,40-41H,11-16,21H2,1-4H3/t28-,29-/m0/s1.

What are the key properties of (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol?

(1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol has a molecular weight of 608.74 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol is sourced from PubChem (CID 162921603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).